Molecule

ID:130878

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂O₇
Molecular Mass
376.31578
Exact Mass
376.05830272
Charge
0
InChI
InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
InChIKey
NJYVEMPWNAYQQN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)O)ccc(c1)O
Isomeric Smiles
c1cc2c(cc1C(=O)O)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.27
LogD (pH = 5.5)
1.87
Log P
3.54
Rotatable Bonds
1
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.83
Polar Surface Area
113.29
Polarizability
36.54
Molar Refractivity
98.48
LOG S
-4.96
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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